[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate

C21H24F3NO3S — CID 145405331

IUPAC[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate
SMILESC=C/C=C(\C=C/C)C1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC(C)N=C1CC
InChIInChI=1S/C21H24F3NO3S/c1-5-8-16(9-6-2)20(14-15(4)25-19(20)7-3)17-10-12-18(13-11-17)28-29(26,27)21(22,23)24/h5-6,8-13,15H,1,7,14H2,2-4H3/b9-6-,16-8+
InChIKeyCWTYQSPECOYARZ-LSYVIMNDSA-N
MW427.49 g/mol
LogP5.48
Rot. Bonds7

About [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate

[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 145405331) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID145405331
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate
SMILESC=C/C=C(\C=C/C)C1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC(C)N=C1CC
InChIInChI=1S/C21H24F3NO3S/c1-5-8-16(9-6-2)20(14-15(4)25-19(20)7-3)17-10-12-18(13-11-17)28-29(26,27)21(22,23)24/h5-6,8-13,15H,1,7,14H2,2-4H3/b9-6-,16-8+
InChIKeyCWTYQSPECOYARZ-LSYVIMNDSA-N
XLogP5.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate (CID 145405331) is [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate is C=C/C=C(\C=C/C)C1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC(C)N=C1CC.
What is the InChIKey of [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CWTYQSPECOYARZ-LSYVIMNDSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c1-5-8-16(9-6-2)20(14-15(4)25-19(20)7-3)17-10-12-18(13-11-17)28-29(26,27)21(22,23)24/h5-6,8-13,15H,1,7,14H2,2-4H3/b9-6-,16-8+.
What are the key properties of [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 427.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 145405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).